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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8573416     -130.2213885     0.3640469     0.0000000 130.2213885
cm-1   4103.9     2887.8     1216.1      
eV -3533.598 0.509 -3533.089 -3543.504 0.358 -3543.146 9.906 0.151 10.057 0.000 3543.504
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).